Input 11-isotopes.01-deuterium.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.575365500000000e-01 |
-4.575421500000000e-01 |
3.000000000000000e-05 |
5.599999999994498e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.326929600000000e-01 |
-2.327056100000000e-01 |
3.000000000000000e-05 |
1.265000000000294e-05 |
PASS |
| Hartree energy |
2.955567600000000e-01 |
2.955485500000000e-01 |
3.000000000000000e-05 |
8.209999999952977e-06 |
PASS |
| Int[n*v_xc] |
-3.260490200000000e-01 |
-3.260430200000000e-01 |
3.000000000000000e-05 |
-6.000000000006001e-06 |
PASS |
| Exchange energy |
-2.407227900000000e-01 |
-2.407176500000000e-01 |
3.000000000000000e-05 |
-5.139999999986822e-06 |
PASS |
| Correlation energy |
-1.461305000000000e-02 |
-1.461337000000000e-02 |
3.000000000000000e-05 |
3.199999999998343e-07 |
PASS |
| Kinetic energy |
4.517971500000000e-01 |
4.518058000000000e-01 |
9.520000000000000e-06 |
-8.649999999998936e-06 |
PASS |
| External energy |
-9.495546400000000e-01 |
-9.495634800000000e-01 |
9.730000000000000e-06 |
8.840000000009951e-06 |
PASS |
| Eigenvalue 1 |
-2.326930000000000e-01 |
-2.327060000000000e-01 |
3.000000000000000e-05 |
1.299999999998525e-05 |
PASS |
| mass |
3.671480000000000e+03 |
3.671480000000000e+03 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| z |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| z valence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| l max |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| l loc |
-1.000000000000000e+00 |
-1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| kbc |
2.000000000000000e+00 |
2.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| rcmax |
1.580000000000000e+00 |
1.580000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| potential r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 2 |
-1.805143540000000e+00 |
-1.805143540000000e+00 |
9.029999999999999e-08 |
0.000000000000000e+00 |
PASS |
| potential r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-8.142736970000000e-01 |
-8.142736970000000e-01 |
4.070000000000000e-08 |
0.000000000000000e+00 |
PASS |
| potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-1.133771870000000e-01 |
-1.133771870000000e-01 |
5.670000000000000e-09 |
0.000000000000000e+00 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-1.014721570000000e-03 |
-1.014721570000000e-03 |
5.070000000000000e-11 |
0.000000000000000e+00 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
2.018625130000000e-07 |
-1.951963980000000e-06 |
7.000000000000000e-06 |
2.153826493000000e-06 |
PASS |
| projector r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
1.234826190000000e+01 |
1.234826190000000e+01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
-2.295622550000000e-01 |
-2.295622550000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
3.298706730000000e-01 |
3.298706730000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
-2.055923310000000e+00 |
-2.055923310000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
7.300543789999999e-04 |
7.300543789999999e-04 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
7.185828690000000e-02 |
7.185828690000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |